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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH3SCH2CH3 (Ethane, (methylthio)-)

mPW1PW91/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3025 34 A' 2991  
2 A' 2998 41 A' 2957  
3 A' 2927 7 A' 2920  
4 A' 2925 54 A' 2871  
5 A' 2923 93 A' 2830  
6 A' 1441 -20 A' 1461  
7 A' 1426 -9 A' 1435  
8 A' 1419 -8 A' 1427  
9 A' 1355 -22 A' 1377  
10 A' 1308 -13 A' 1321  
11 A' 1253 -9 A' 1262  
12 A' 1054 -6 A' 1060  
13 A' 970   A'    
14 A' 932 -36 A' 968  
15 A' 714 -13 A' 727  
16 A' 664 10 A' 654  
17 A' 333 -20 A' 353  
18 A' 187 -40 A' 227  
19 A" 3006 15 A" 2991  
20 A" 3002 45 A" 2957  
21 A" 2968 48 A" 2920  
22 A" 1430 -19 A" 1449  
23 A" 1405 -30 A" 1435  
24 A" 1217 -22 A" 1239  
25 A" 1013   A"    
26 A" 938 -16 A" 954  
27 A" 764 7 A" 757  
28 A" 234   A"    
29 A" 164   A"    
30 A" 72   A"    
The calculated vibrational frequencies were scaled by 0.9567

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.